REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2l78_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG IAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.752 176.300 -0.913 0.000 1.140 1 M CA 0.000 54.773 55.300 -0.879 0.000 0.988 1 M CB 0.000 31.725 32.600 -1.458 0.000 1.302 2 N N 2.373 120.633 118.700 -0.733 0.000 2.972 2 N HA 0.519 5.258 4.740 -0.001 0.000 0.262 2 N C -0.040 175.287 175.510 -0.305 0.000 1.478 2 N CA -0.801 52.026 53.050 -0.372 0.000 0.841 2 N CB 0.304 38.748 38.487 -0.072 0.000 1.512 2 N HN 0.551 nan 8.380 nan 0.000 0.548 3 I N -0.349 120.161 120.570 -0.099 0.000 2.208 3 I HA -0.047 4.122 4.170 -0.001 0.000 0.245 3 I C 1.159 177.099 176.117 -0.295 0.000 1.097 3 I CA 1.456 62.644 61.300 -0.187 0.000 1.363 3 I CB -0.497 37.367 38.000 -0.228 0.000 1.051 3 I HN 0.597 nan 8.210 nan 0.000 0.413 4 F N 1.006 120.882 119.950 -0.123 0.000 2.075 4 F HA -0.185 4.342 4.527 -0.001 0.000 0.297 4 F C 2.522 178.368 175.800 0.077 0.000 1.113 4 F CA 1.976 59.960 58.000 -0.027 0.000 1.218 4 F CB -0.882 38.070 39.000 -0.080 0.000 0.984 4 F HN 0.094 nan 8.300 nan 0.000 0.472 5 E N -0.137 120.129 120.200 0.110 0.000 2.110 5 E HA -0.270 4.079 4.350 -0.001 0.000 0.193 5 E C 2.194 178.732 176.600 -0.103 0.000 0.988 5 E CA 1.361 57.752 56.400 -0.016 0.000 0.804 5 E CB -0.307 29.311 29.700 -0.137 0.000 0.745 5 E HN 0.428 nan 8.360 nan 0.000 0.458 6 M N 0.668 120.126 119.600 -0.237 0.000 2.067 6 M HA -0.192 4.287 4.480 -0.001 0.000 0.260 6 M C 2.158 178.354 176.300 -0.174 0.000 1.069 6 M CA 1.573 56.645 55.300 -0.380 0.000 1.117 6 M CB -0.034 32.288 32.600 -0.463 0.000 1.334 6 M HN 0.147 nan 8.290 nan 0.000 0.407 7 L N -0.265 120.887 121.223 -0.117 0.000 2.141 7 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 7 L C 2.588 179.379 176.870 -0.132 0.000 1.094 7 L CA 1.022 55.785 54.840 -0.128 0.000 0.763 7 L CB -0.515 41.418 42.059 -0.211 0.000 0.908 7 L HN 0.357 nan 8.230 nan 0.000 0.437 8 R N 0.662 121.117 120.500 -0.075 0.000 2.115 8 R HA -0.113 4.226 4.340 -0.001 0.000 0.230 8 R C 1.997 178.257 176.300 -0.066 0.000 1.111 8 R CA 1.411 57.422 56.100 -0.148 0.000 0.976 8 R CB -0.298 29.969 30.300 -0.055 0.000 0.870 8 R HN 0.290 nan 8.270 nan 0.000 0.445 9 I N 0.220 120.792 120.570 0.004 0.000 2.286 9 I HA -0.186 3.983 4.170 -0.001 0.000 0.245 9 I C 1.309 177.473 176.117 0.079 0.000 1.104 9 I CA 1.254 62.594 61.300 0.066 0.000 1.397 9 I CB -0.243 37.867 38.000 0.182 0.000 1.072 9 I HN 0.188 nan 8.210 nan 0.000 0.417 10 D N 0.463 120.928 120.400 0.107 0.000 2.183 10 D HA -0.115 4.524 4.640 -0.001 0.000 0.203 10 D C 2.017 178.359 176.300 0.071 0.000 0.969 10 D CA 1.057 55.125 54.000 0.114 0.000 0.842 10 D CB 0.026 40.926 40.800 0.166 0.000 0.957 10 D HN 0.313 nan 8.370 nan 0.000 0.484 11 E N -0.022 120.196 120.200 0.030 0.000 2.389 11 E HA 0.224 4.574 4.350 -0.001 0.000 0.199 11 E C 1.399 177.999 176.600 0.000 0.000 0.978 11 E CA 0.444 56.878 56.400 0.056 0.000 0.912 11 E CB 0.773 30.511 29.700 0.064 0.000 0.907 11 E HN 0.176 nan 8.360 nan 0.000 0.494 12 G N 1.723 110.489 108.800 -0.056 0.000 2.698 12 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.233 12 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.233 12 G C -0.818 174.014 174.900 -0.113 0.000 1.352 12 G CA -0.044 45.004 45.100 -0.087 0.000 0.879 12 G HN 0.217 nan 8.290 nan 0.000 0.567 13 L N -0.283 120.871 121.223 -0.116 0.000 2.470 13 L HA 0.878 5.217 4.340 -0.001 0.000 0.268 13 L C -0.224 176.582 176.870 -0.106 0.000 0.964 13 L CA -0.617 54.167 54.840 -0.093 0.000 0.839 13 L CB 1.845 43.858 42.059 -0.077 0.000 1.276 13 L HN 0.854 nan 8.230 nan 0.000 0.403 14 R N 5.359 125.816 120.500 -0.071 0.000 2.574 14 R HA 0.492 4.832 4.340 -0.001 0.000 0.288 14 R C -0.185 176.147 176.300 0.054 0.000 1.004 14 R CA -0.729 55.327 56.100 -0.073 0.000 0.895 14 R CB 1.931 32.056 30.300 -0.291 0.000 1.191 14 R HN 0.717 nan 8.270 nan 0.000 0.444 15 L N 1.085 122.334 121.223 0.043 0.000 2.607 15 L HA 0.207 4.546 4.340 -0.001 0.000 0.228 15 L C 0.371 177.291 176.870 0.084 0.000 1.123 15 L CA 0.341 55.218 54.840 0.061 0.000 0.890 15 L CB -0.042 42.036 42.059 0.033 0.000 1.103 15 L HN 0.332 nan 8.230 nan 0.000 0.468 16 K N 0.862 121.330 120.400 0.113 0.000 2.316 16 K HA 0.431 4.751 4.320 -0.001 0.000 0.251 16 K C -0.318 176.406 176.600 0.207 0.000 0.934 16 K CA -0.560 55.798 56.287 0.120 0.000 0.802 16 K CB 1.364 33.919 32.500 0.091 0.000 1.171 16 K HN -0.114 nan 8.250 nan 0.000 0.426 17 I N 5.539 126.204 120.570 0.158 0.000 2.906 17 I HA -0.088 4.081 4.170 -0.001 0.000 0.302 17 I C -0.084 176.196 176.117 0.272 0.000 1.220 17 I CA 0.682 62.082 61.300 0.167 0.000 1.441 17 I CB -0.266 37.766 38.000 0.053 0.000 1.336 17 I HN 0.653 nan 8.210 nan 0.000 0.565 18 Y N 4.775 125.177 120.300 0.171 0.000 2.698 18 Y HA 0.663 5.212 4.550 -0.001 0.000 0.332 18 Y C -0.962 175.045 175.900 0.178 0.000 1.119 18 Y CA -1.680 56.514 58.100 0.156 0.000 1.109 18 Y CB 0.792 39.306 38.460 0.090 0.000 1.308 18 Y HN 0.244 nan 8.280 nan 0.000 0.499 19 K N 1.827 122.286 120.400 0.099 0.000 2.159 19 K HA 0.222 4.541 4.320 -0.001 0.000 0.266 19 K C -0.908 175.678 176.600 -0.022 0.000 0.975 19 K CA -0.806 55.416 56.287 -0.108 0.000 0.865 19 K CB 1.275 33.693 32.500 -0.137 0.000 1.087 19 K HN 0.859 nan 8.250 nan 0.000 0.446 20 D N 0.571 120.901 120.400 -0.117 0.000 2.325 20 D HA -0.094 4.545 4.640 -0.001 0.000 0.262 20 D C 1.241 177.540 176.300 -0.002 0.000 1.263 20 D CA -0.004 54.017 54.000 0.033 0.000 1.020 20 D CB -0.019 40.806 40.800 0.041 0.000 1.117 20 D HN 0.557 nan 8.370 nan 0.000 0.545 21 T N -3.109 111.461 114.554 0.026 0.000 2.867 21 T HA -0.124 4.225 4.350 -0.001 0.000 0.268 21 T C 1.139 175.784 174.700 -0.092 0.000 1.057 21 T CA 0.839 62.933 62.100 -0.010 0.000 1.136 21 T CB -0.296 68.586 68.868 0.023 0.000 0.874 21 T HN 0.375 nan 8.240 nan 0.000 0.466 22 E N 1.071 121.167 120.200 -0.174 0.000 2.489 22 E HA 0.223 4.572 4.350 -0.001 0.000 0.193 22 E C 1.603 177.804 176.600 -0.665 0.000 1.057 22 E CA 0.581 56.756 56.400 -0.376 0.000 0.866 22 E CB -0.062 29.377 29.700 -0.434 0.000 0.916 22 E HN 0.783 nan 8.360 nan 0.000 0.500 23 G N 1.034 109.539 108.800 -0.493 0.000 2.141 23 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.242 23 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.242 23 G C -0.312 174.281 174.900 -0.511 0.000 0.982 23 G CA -0.092 44.735 45.100 -0.455 0.000 0.662 23 G HN 0.135 nan 8.290 nan 0.000 0.527 24 Y N -0.381 119.788 120.300 -0.219 0.000 2.352 24 Y HA 0.643 5.192 4.550 -0.001 0.000 0.326 24 Y C 0.685 176.409 175.900 -0.294 0.000 1.166 24 Y CA -2.144 55.798 58.100 -0.263 0.000 1.182 24 Y CB 0.498 38.873 38.460 -0.140 0.000 1.216 24 Y HN 0.149 nan 8.280 nan 0.000 0.474 25 Y N 1.430 121.773 120.300 0.072 0.000 2.650 25 Y HA 0.238 4.787 4.550 -0.001 0.000 0.331 25 Y C 0.679 176.490 175.900 -0.150 0.000 1.165 25 Y CA 0.170 58.231 58.100 -0.066 0.000 1.473 25 Y CB -0.029 38.416 38.460 -0.024 0.000 1.224 25 Y HN 0.515 nan 8.280 nan 0.000 0.533 26 T N 4.513 118.956 114.554 -0.184 0.000 2.865 26 T HA 0.742 5.092 4.350 -0.001 0.000 0.294 26 T C -1.209 173.333 174.700 -0.264 0.000 1.119 26 T CA -0.733 61.188 62.100 -0.298 0.000 1.007 26 T CB 2.141 70.662 68.868 -0.579 0.000 1.225 26 T HN 0.507 nan 8.240 nan 0.000 0.515 27 I N -0.629 119.964 120.570 0.039 0.000 3.093 27 I HA 0.583 4.752 4.170 -0.001 0.000 0.308 27 I C 0.392 176.714 176.117 0.341 0.000 1.303 27 I CA 0.363 61.818 61.300 0.258 0.000 0.975 27 I CB 1.575 39.682 38.000 0.179 0.000 1.286 27 I HN 0.932 nan 8.210 nan 0.000 0.459 28 G N 4.421 113.398 108.800 0.294 0.000 2.527 28 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.268 28 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.268 28 G C -0.163 174.838 174.900 0.169 0.000 1.175 28 G CA 0.221 45.434 45.100 0.189 0.000 0.962 28 G HN 0.773 nan 8.290 nan 0.000 0.560 29 I N 2.824 123.456 120.570 0.103 0.000 2.261 29 I HA 0.461 4.630 4.170 -0.001 0.000 0.285 29 I C 1.460 177.714 176.117 0.227 0.000 1.113 29 I CA 0.938 62.211 61.300 -0.044 0.000 1.377 29 I CB 0.078 37.715 38.000 -0.606 0.000 1.530 29 I HN 1.820 nan 8.210 nan 0.000 0.607 30 G N 2.527 111.524 108.800 0.329 0.000 2.221 30 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.265 30 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.265 30 G C 0.145 175.226 174.900 0.303 0.000 1.041 30 G CA 0.007 45.353 45.100 0.410 0.000 0.807 30 G HN 0.737 nan 8.290 nan 0.000 0.502 31 H N -0.307 118.869 119.070 0.176 0.000 2.872 31 H HA 0.531 5.086 4.556 -0.001 0.000 0.273 31 H C 0.711 176.041 175.328 0.004 0.000 1.205 31 H CA -0.920 55.168 56.048 0.068 0.000 1.342 31 H CB 0.316 30.142 29.762 0.107 0.000 1.469 31 H HN 0.365 nan 8.280 nan 0.000 0.487 32 L N 5.476 126.440 121.223 -0.431 0.000 2.559 32 L HA 0.008 4.347 4.340 -0.001 0.000 0.274 32 L C -0.087 176.583 176.870 -0.335 0.000 1.205 32 L CA 0.589 55.247 54.840 -0.304 0.000 0.907 32 L CB 0.216 42.116 42.059 -0.265 0.000 1.153 32 L HN 0.866 nan 8.230 nan 0.000 0.490 33 L N 3.185 124.341 121.223 -0.112 0.000 2.221 33 L HA 0.238 4.578 4.340 -0.001 0.000 0.202 33 L C 0.840 177.682 176.870 -0.047 0.000 1.074 33 L CA 0.773 55.597 54.840 -0.027 0.000 0.795 33 L CB -0.073 42.022 42.059 0.061 0.000 0.960 33 L HN 0.814 nan 8.230 nan 0.000 0.458 34 T N -1.819 112.709 114.554 -0.043 0.000 2.907 34 T HA 0.184 4.534 4.350 -0.001 0.000 0.344 34 T C -0.498 174.118 174.700 -0.139 0.000 1.675 34 T CA -0.661 61.397 62.100 -0.071 0.000 1.076 34 T CB 1.346 70.220 68.868 0.010 0.000 1.483 34 T HN 0.014 nan 8.240 nan 0.000 0.487 35 K N 1.124 121.360 120.400 -0.274 0.000 2.393 35 K HA 0.196 4.515 4.320 -0.001 0.000 0.193 35 K C 1.172 177.715 176.600 -0.095 0.000 1.026 35 K CA -0.017 55.983 56.287 -0.479 0.000 1.064 35 K CB 0.278 32.351 32.500 -0.712 0.000 0.833 35 K HN 0.548 nan 8.250 nan 0.000 0.521 36 S N 1.655 117.355 115.700 0.000 0.000 2.589 36 S HA 0.107 4.576 4.470 -0.001 0.000 0.265 36 S C -1.823 172.883 174.600 0.177 0.000 1.342 36 S CA -1.041 57.203 58.200 0.074 0.000 1.005 36 S CB 0.672 63.907 63.200 0.059 0.000 0.909 36 S HN -0.132 nan 8.310 nan 0.000 0.555 37 P HA 0.195 nan 4.420 nan 0.000 0.251 37 P C 0.022 177.507 177.300 0.309 0.000 1.223 37 P CA 0.153 63.371 63.100 0.197 0.000 0.796 37 P CB 0.060 31.828 31.700 0.112 0.000 1.068 38 S N 0.518 116.355 115.700 0.228 0.000 2.489 38 S HA 0.177 4.646 4.470 -0.001 0.000 0.277 38 S C 1.062 175.678 174.600 0.027 0.000 1.230 38 S CA -0.597 57.683 58.200 0.132 0.000 1.053 38 S CB 0.138 63.371 63.200 0.056 0.000 0.955 38 S HN -0.147 nan 8.310 nan 0.000 0.488 39 L N 5.844 126.996 121.223 -0.117 0.000 2.201 39 L HA 0.092 4.431 4.340 -0.001 0.000 0.212 39 L C 1.694 178.399 176.870 -0.275 0.000 1.105 39 L CA 1.707 56.267 54.840 -0.468 0.000 0.775 39 L CB -0.730 41.134 42.059 -0.324 0.000 0.913 39 L HN 0.623 nan 8.230 nan 0.000 0.440 40 N N -0.063 118.560 118.700 -0.129 0.000 2.250 40 N HA -0.010 4.730 4.740 -0.001 0.000 0.181 40 N C 1.842 177.308 175.510 -0.074 0.000 1.017 40 N CA 1.296 54.294 53.050 -0.086 0.000 0.866 40 N CB -0.252 38.209 38.487 -0.044 0.000 0.985 40 N HN 0.447 nan 8.380 nan 0.000 0.429 41 A N 0.829 123.616 122.820 -0.055 0.000 1.972 41 A HA 0.027 4.347 4.320 -0.001 0.000 0.219 41 A C 2.280 179.835 177.584 -0.047 0.000 1.169 41 A CA 1.812 53.830 52.037 -0.031 0.000 0.635 41 A CB -0.594 18.406 19.000 0.001 0.000 0.810 41 A HN 0.306 nan 8.150 nan 0.000 0.446 42 A N -0.273 122.481 122.820 -0.109 0.000 1.929 42 A HA -0.068 4.251 4.320 -0.001 0.000 0.216 42 A C 2.071 179.594 177.584 -0.102 0.000 1.176 42 A CA 1.639 53.602 52.037 -0.122 0.000 0.628 42 A CB -0.340 18.463 19.000 -0.329 0.000 0.816 42 A HN 0.505 nan 8.150 nan 0.000 0.444 43 K N -0.395 119.931 120.400 -0.125 0.000 2.097 43 K HA -0.088 4.232 4.320 -0.001 0.000 0.206 43 K C 2.395 178.972 176.600 -0.039 0.000 1.049 43 K CA 1.343 57.585 56.287 -0.076 0.000 0.933 43 K CB -0.182 32.272 32.500 -0.075 0.000 0.717 43 K HN 0.405 nan 8.250 nan 0.000 0.442 44 S N 0.593 116.271 115.700 -0.036 0.000 2.355 44 S HA -0.127 4.342 4.470 -0.001 0.000 0.222 44 S C 1.774 176.370 174.600 -0.007 0.000 1.031 44 S CA 1.107 59.295 58.200 -0.019 0.000 0.993 44 S CB -0.065 63.124 63.200 -0.019 0.000 0.859 44 S HN 0.202 nan 8.310 nan 0.000 0.453 45 E N 0.965 121.162 120.200 -0.004 0.000 2.077 45 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 45 E C 2.078 178.696 176.600 0.030 0.000 0.989 45 E CA 0.749 57.158 56.400 0.015 0.000 0.800 45 E CB -0.647 29.066 29.700 0.020 0.000 0.746 45 E HN 0.432 nan 8.360 nan 0.000 0.452 46 L N 1.833 123.069 121.223 0.023 0.000 2.042 46 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 46 L C 1.542 178.420 176.870 0.012 0.000 1.076 46 L CA 1.937 56.794 54.840 0.028 0.000 0.749 46 L CB -0.555 41.515 42.059 0.017 0.000 0.893 46 L HN -0.078 nan 8.230 nan 0.000 0.432 47 D N -0.321 120.081 120.400 0.004 0.000 2.117 47 D HA -0.230 4.409 4.640 -0.001 0.000 0.197 47 D C 2.152 178.453 176.300 0.002 0.000 0.987 47 D CA 1.576 55.576 54.000 -0.000 0.000 0.829 47 D CB -0.063 40.734 40.800 -0.004 0.000 0.961 47 D HN 0.428 nan 8.370 nan 0.000 0.460 48 K N 0.594 120.997 120.400 0.005 0.000 2.097 48 K HA -0.032 4.287 4.320 -0.001 0.000 0.205 48 K C 1.924 178.529 176.600 0.009 0.000 1.050 48 K CA 1.230 57.521 56.287 0.007 0.000 0.938 48 K CB -0.008 32.498 32.500 0.010 0.000 0.718 48 K HN 0.015 nan 8.250 nan 0.000 0.442 49 A N 0.962 123.790 122.820 0.013 0.000 1.969 49 A HA -0.049 4.271 4.320 -0.001 0.000 0.218 49 A C 1.897 179.469 177.584 -0.021 0.000 1.169 49 A CA 1.048 53.085 52.037 0.001 0.000 0.635 49 A CB -0.266 18.734 19.000 -0.001 0.000 0.810 49 A HN 0.317 nan 8.150 nan 0.000 0.445 50 I N -1.343 119.217 120.570 -0.015 0.000 3.228 50 I HA 0.117 4.287 4.170 -0.001 0.000 0.279 50 I C 1.704 177.817 176.117 -0.007 0.000 1.221 50 I CA 1.229 62.520 61.300 -0.014 0.000 1.458 50 I CB -1.530 36.464 38.000 -0.010 0.000 1.105 50 I HN 0.486 nan 8.210 nan 0.000 0.445 51 G N 3.237 112.034 108.800 -0.004 0.000 2.198 51 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.257 51 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.257 51 G C 0.310 175.209 174.900 -0.002 0.000 1.042 51 G CA 0.594 45.693 45.100 -0.002 0.000 0.791 51 G HN 0.649 nan 8.290 nan 0.000 0.502 52 R N -2.364 118.135 120.500 -0.002 0.000 2.728 52 R HA 0.482 4.822 4.340 -0.001 0.000 0.274 52 R C -1.052 175.247 176.300 -0.002 0.000 1.030 52 R CA -0.965 55.134 56.100 -0.001 0.000 0.876 52 R CB 0.179 30.479 30.300 -0.001 0.000 1.259 52 R HN 0.023 nan 8.270 nan 0.000 0.468 53 N N 0.600 119.299 118.700 -0.002 0.000 2.415 53 N HA 0.055 4.794 4.740 -0.001 0.000 0.250 53 N C 0.587 176.096 175.510 -0.002 0.000 1.127 53 N CA 0.296 53.344 53.050 -0.003 0.000 0.945 53 N CB 1.263 39.748 38.487 -0.003 0.000 1.196 53 N HN 0.664 nan 8.380 nan 0.000 0.499 54 T N -0.025 114.528 114.554 -0.002 0.000 3.051 54 T HA 0.036 4.385 4.350 -0.001 0.000 0.255 54 T C 0.908 175.608 174.700 -0.000 0.000 1.085 54 T CA -0.015 62.086 62.100 0.001 0.000 1.109 54 T CB -0.082 68.788 68.868 0.004 0.000 0.921 54 T HN 0.485 nan 8.240 nan 0.000 0.488 55 N N 1.048 119.744 118.700 -0.005 0.000 2.714 55 N HA -0.169 4.570 4.740 -0.001 0.000 0.250 55 N C 0.948 176.455 175.510 -0.005 0.000 1.117 55 N CA 1.439 54.485 53.050 -0.007 0.000 0.719 55 N CB -1.619 36.866 38.487 -0.003 0.000 1.081 55 N HN 1.134 nan 8.380 nan 0.000 0.557 56 G N -2.964 105.832 108.800 -0.006 0.000 2.148 56 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.254 56 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.254 56 G C -0.088 174.826 174.900 0.022 0.000 0.981 56 G CA 0.454 45.554 45.100 -0.000 0.000 0.670 56 G HN 0.773 nan 8.290 nan 0.000 0.528 57 V N 1.379 121.306 119.914 0.021 0.000 2.735 57 V HA 0.826 4.945 4.120 -0.001 0.000 0.310 57 V C 0.383 176.493 176.094 0.026 0.000 1.061 57 V CA -0.338 61.979 62.300 0.029 0.000 0.913 57 V CB 1.983 33.820 31.823 0.023 0.000 1.005 57 V HN 0.781 nan 8.190 nan 0.000 0.428 58 I N 0.761 121.350 120.570 0.032 0.000 3.074 58 I HA 0.871 5.040 4.170 -0.001 0.000 0.310 58 I C 0.069 176.201 176.117 0.025 0.000 1.153 58 I CA -0.638 60.677 61.300 0.026 0.000 0.993 58 I CB 2.547 40.564 38.000 0.029 0.000 1.237 58 I HN 0.649 nan 8.210 nan 0.000 0.443 59 T N -0.984 113.581 114.554 0.019 0.000 2.881 59 T HA 0.327 4.676 4.350 -0.001 0.000 0.278 59 T C 0.777 175.489 174.700 0.021 0.000 0.982 59 T CA -0.490 61.620 62.100 0.017 0.000 0.989 59 T CB 1.749 70.624 68.868 0.012 0.000 1.058 59 T HN 0.898 nan 8.240 nan 0.000 0.529 60 K N 0.132 120.542 120.400 0.017 0.000 2.074 60 K HA -0.192 4.128 4.320 -0.001 0.000 0.209 60 K C 1.495 178.112 176.600 0.028 0.000 1.048 60 K CA 1.989 58.288 56.287 0.020 0.000 0.926 60 K CB -0.314 32.193 32.500 0.012 0.000 0.713 60 K HN 0.614 nan 8.250 nan 0.000 0.444 61 D N 0.622 121.035 120.400 0.022 0.000 2.097 61 D HA -0.157 4.482 4.640 -0.001 0.000 0.195 61 D C 1.740 178.058 176.300 0.030 0.000 0.989 61 D CA 1.273 55.286 54.000 0.023 0.000 0.827 61 D CB -0.101 40.706 40.800 0.012 0.000 0.966 61 D HN 0.378 nan 8.370 nan 0.000 0.456 62 E N 0.412 120.627 120.200 0.024 0.000 2.106 62 E HA -0.092 4.257 4.350 -0.001 0.000 0.192 62 E C 2.083 178.702 176.600 0.032 0.000 0.984 62 E CA 0.892 57.304 56.400 0.020 0.000 0.806 62 E CB -0.018 29.689 29.700 0.012 0.000 0.750 62 E HN 0.189 nan 8.360 nan 0.000 0.458 63 A N 1.270 124.118 122.820 0.046 0.000 1.930 63 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 63 A C 1.891 179.551 177.584 0.128 0.000 1.175 63 A CA 1.386 53.465 52.037 0.070 0.000 0.627 63 A CB -0.321 18.715 19.000 0.059 0.000 0.815 63 A HN 0.136 nan 8.150 nan 0.000 0.443 64 E N -0.623 119.654 120.200 0.128 0.000 2.150 64 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 64 E C 2.025 178.744 176.600 0.198 0.000 0.985 64 E CA 1.265 57.789 56.400 0.207 0.000 0.814 64 E CB -0.049 29.734 29.700 0.138 0.000 0.752 64 E HN 0.682 nan 8.360 nan 0.000 0.466 65 K N 0.969 121.436 120.400 0.112 0.000 2.025 65 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 65 K C 1.988 178.648 176.600 0.100 0.000 1.049 65 K CA 0.876 57.211 56.287 0.080 0.000 0.933 65 K CB -0.033 32.489 32.500 0.036 0.000 0.714 65 K HN 0.051 nan 8.250 nan 0.000 0.438 66 L N 0.324 121.595 121.223 0.079 0.000 2.042 66 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 66 L C 2.435 179.449 176.870 0.240 0.000 1.076 66 L CA 1.029 55.889 54.840 0.034 0.000 0.749 66 L CB -0.536 41.427 42.059 -0.160 0.000 0.893 66 L HN 0.238 nan 8.230 nan 0.000 0.432 67 F N 1.542 121.583 119.950 0.152 0.000 2.075 67 F HA -0.228 4.298 4.527 -0.001 0.000 0.297 67 F C 2.451 178.434 175.800 0.304 0.000 1.113 67 F CA 1.552 59.713 58.000 0.268 0.000 1.218 67 F CB -0.615 38.530 39.000 0.241 0.000 0.984 67 F HN 0.110 nan 8.300 nan 0.000 0.472 68 N N 0.609 119.448 118.700 0.231 0.000 2.094 68 N HA -0.222 4.518 4.740 -0.001 0.000 0.191 68 N C 1.827 177.412 175.510 0.125 0.000 1.023 68 N CA 1.838 54.969 53.050 0.136 0.000 0.857 68 N CB -0.600 37.923 38.487 0.060 0.000 1.013 68 N HN 0.551 nan 8.380 nan 0.000 0.426 69 Q N 0.138 120.015 119.800 0.127 0.000 2.119 69 Q HA -0.077 4.263 4.340 -0.001 0.000 0.201 69 Q C 1.029 177.104 176.000 0.124 0.000 0.972 69 Q CA 0.927 56.791 55.803 0.102 0.000 0.847 69 Q CB 0.046 28.834 28.738 0.082 0.000 0.903 69 Q HN 0.342 nan 8.270 nan 0.000 0.433 70 D N -0.015 120.509 120.400 0.206 0.000 2.149 70 D HA -0.099 4.540 4.640 -0.001 0.000 0.201 70 D C 1.982 178.419 176.300 0.227 0.000 0.972 70 D CA 0.801 54.942 54.000 0.234 0.000 0.835 70 D CB -0.029 40.983 40.800 0.353 0.000 0.966 70 D HN 0.040 nan 8.370 nan 0.000 0.476 71 V N 1.110 121.110 119.914 0.143 0.000 2.270 71 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 71 V C 2.157 178.241 176.094 -0.016 0.000 1.043 71 V CA 1.780 64.054 62.300 -0.044 0.000 1.014 71 V CB -0.484 31.034 31.823 -0.509 0.000 0.645 71 V HN 0.070 nan 8.190 nan 0.000 0.447 72 D N 0.346 120.756 120.400 0.017 0.000 2.133 72 D HA -0.212 4.427 4.640 -0.001 0.000 0.192 72 D C 2.080 178.386 176.300 0.010 0.000 1.001 72 D CA 1.850 55.864 54.000 0.023 0.000 0.844 72 D CB -0.172 40.654 40.800 0.044 0.000 0.944 72 D HN 0.395 nan 8.370 nan 0.000 0.447 73 A N 0.098 122.933 122.820 0.025 0.000 1.930 73 A HA 0.125 4.445 4.320 -0.001 0.000 0.217 73 A C 2.315 179.894 177.584 -0.008 0.000 1.175 73 A CA 1.981 54.023 52.037 0.008 0.000 0.627 73 A CB -0.862 18.148 19.000 0.016 0.000 0.815 73 A HN 0.310 nan 8.150 nan 0.000 0.443 74 A N -0.285 122.544 122.820 0.015 0.000 1.858 74 A HA -0.021 4.299 4.320 -0.001 0.000 0.216 74 A C 2.217 179.772 177.584 -0.048 0.000 1.190 74 A CA 1.840 53.883 52.037 0.009 0.000 0.617 74 A CB -1.128 17.931 19.000 0.098 0.000 0.827 74 A HN 0.404 nan 8.150 nan 0.000 0.443 75 V N 0.179 120.054 119.914 -0.065 0.000 2.252 75 V HA -0.348 3.772 4.120 -0.001 0.000 0.249 75 V C 2.657 178.646 176.094 -0.175 0.000 1.056 75 V CA 2.505 64.716 62.300 -0.148 0.000 1.022 75 V CB -0.930 30.831 31.823 -0.103 0.000 0.641 75 V HN 0.537 nan 8.190 nan 0.000 0.445 76 R N 0.038 120.479 120.500 -0.097 0.000 2.105 76 R HA -0.121 4.219 4.340 -0.001 0.000 0.239 76 R C 2.471 178.722 176.300 -0.082 0.000 1.135 76 R CA 1.465 57.517 56.100 -0.079 0.000 0.967 76 R CB -0.824 29.451 30.300 -0.042 0.000 0.861 76 R HN 0.625 nan 8.270 nan 0.000 0.442 77 G N 0.969 109.725 108.800 -0.073 0.000 2.402 77 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.216 77 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.216 77 G C 1.442 176.291 174.900 -0.084 0.000 1.162 77 G CA 0.454 45.516 45.100 -0.064 0.000 0.777 77 G HN 0.152 nan 8.290 nan 0.000 0.539 78 I N 0.544 121.037 120.570 -0.129 0.000 2.127 78 I HA -0.178 3.992 4.170 -0.001 0.000 0.241 78 I C 2.656 178.674 176.117 -0.165 0.000 1.075 78 I CA 0.942 62.144 61.300 -0.163 0.000 1.334 78 I CB -0.207 37.602 38.000 -0.318 0.000 1.040 78 I HN 0.129 nan 8.210 nan 0.000 0.405 79 L N -0.115 120.980 121.223 -0.214 0.000 2.191 79 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 79 L C 2.384 179.211 176.870 -0.072 0.000 1.103 79 L CA 1.197 55.950 54.840 -0.146 0.000 0.769 79 L CB -0.593 41.385 42.059 -0.134 0.000 0.908 79 L HN 0.171 nan 8.230 nan 0.000 0.438 80 R N -0.485 119.977 120.500 -0.063 0.000 2.300 80 R HA 0.064 4.403 4.340 -0.001 0.000 0.199 80 R C 0.599 176.882 176.300 -0.028 0.000 0.920 80 R CA -0.126 55.952 56.100 -0.037 0.000 1.046 80 R CB -0.015 30.265 30.300 -0.033 0.000 0.984 80 R HN 0.250 nan 8.270 nan 0.000 0.493 81 N N 0.500 119.181 118.700 -0.032 0.000 2.426 81 N HA 0.098 4.837 4.740 -0.001 0.000 0.275 81 N C 0.356 175.862 175.510 -0.006 0.000 1.019 81 N CA 0.072 53.111 53.050 -0.018 0.000 0.941 81 N CB 1.795 40.270 38.487 -0.020 0.000 1.123 81 N HN 0.000 nan 8.380 nan 0.000 0.486 82 A N 4.108 126.927 122.820 -0.001 0.000 2.015 82 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 82 A C 1.820 179.412 177.584 0.013 0.000 1.163 82 A CA 1.344 53.385 52.037 0.006 0.000 0.646 82 A CB -0.007 18.996 19.000 0.005 0.000 0.806 82 A HN 0.696 nan 8.150 nan 0.000 0.448 83 K N -0.656 119.752 120.400 0.013 0.000 2.243 83 K HA 0.270 4.589 4.320 -0.001 0.000 0.201 83 K C 1.569 178.187 176.600 0.030 0.000 1.051 83 K CA 0.527 56.826 56.287 0.020 0.000 0.970 83 K CB -0.080 32.432 32.500 0.020 0.000 0.755 83 K HN 0.474 nan 8.250 nan 0.000 0.465 84 L N -0.141 121.099 121.223 0.028 0.000 2.221 84 L HA 0.058 4.398 4.340 -0.001 0.000 0.202 84 L C 2.208 179.123 176.870 0.076 0.000 1.074 84 L CA 0.479 55.346 54.840 0.046 0.000 0.795 84 L CB -0.238 41.833 42.059 0.021 0.000 0.960 84 L HN 0.069 nan 8.230 nan 0.000 0.458 85 K N 0.862 121.290 120.400 0.047 0.000 2.032 85 K HA -0.226 4.093 4.320 -0.001 0.000 0.218 85 K C -0.636 176.037 176.600 0.121 0.000 1.054 85 K CA 2.329 58.657 56.287 0.067 0.000 0.941 85 K CB -0.852 31.667 32.500 0.031 0.000 0.720 85 K HN 0.162 nan 8.250 nan 0.000 0.449 86 P HA -0.109 nan 4.420 nan 0.000 0.218 86 P C 1.354 178.708 177.300 0.090 0.000 1.149 86 P CA 0.966 64.111 63.100 0.075 0.000 0.817 86 P CB 0.045 31.773 31.700 0.046 0.000 0.785 87 V N -1.195 118.780 119.914 0.101 0.000 2.307 87 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 87 V C 2.425 178.605 176.094 0.144 0.000 1.045 87 V CA 1.645 64.008 62.300 0.104 0.000 1.024 87 V CB -1.488 30.390 31.823 0.092 0.000 0.651 87 V HN 0.002 nan 8.190 nan 0.000 0.449 88 Y N 1.458 121.792 120.300 0.056 0.000 2.181 88 Y HA -0.258 4.290 4.550 -0.003 0.000 0.288 88 Y C 2.337 178.270 175.900 0.055 0.000 1.146 88 Y CA 2.100 60.237 58.100 0.061 0.000 1.164 88 Y CB -0.258 38.228 38.460 0.044 0.000 0.982 88 Y HN 0.291 nan 8.280 nan 0.000 0.515 89 D N -0.897 119.619 120.400 0.194 0.000 2.218 89 D HA -0.146 4.493 4.640 -0.001 0.000 0.204 89 D C 2.345 178.666 176.300 0.036 0.000 0.976 89 D CA 1.490 55.555 54.000 0.108 0.000 0.853 89 D CB -0.314 40.556 40.800 0.117 0.000 0.939 89 D HN 0.488 nan 8.370 nan 0.000 0.481 90 S N -0.757 114.970 115.700 0.045 0.000 2.496 90 S HA 0.044 4.513 4.470 -0.001 0.000 0.224 90 S C 1.024 175.656 174.600 0.053 0.000 0.996 90 S CA -0.163 58.064 58.200 0.046 0.000 0.927 90 S CB -0.087 63.145 63.200 0.054 0.000 0.774 90 S HN 0.080 nan 8.310 nan 0.000 0.524 91 L N 3.043 124.275 121.223 0.014 0.000 2.439 91 L HA 0.350 4.689 4.340 -0.001 0.000 0.261 91 L C 0.621 177.451 176.870 -0.067 0.000 1.153 91 L CA -0.831 54.017 54.840 0.012 0.000 0.808 91 L CB 0.406 42.448 42.059 -0.029 0.000 1.126 91 L HN 0.406 nan 8.230 nan 0.000 0.460 92 D N 0.996 121.356 120.400 -0.067 0.000 2.411 92 D HA 0.126 4.765 4.640 -0.001 0.000 0.251 92 D C 0.748 176.954 176.300 -0.155 0.000 1.201 92 D CA -0.211 53.731 54.000 -0.097 0.000 0.996 92 D CB 1.333 42.072 40.800 -0.101 0.000 1.101 92 D HN 0.554 nan 8.370 nan 0.000 0.504 93 A N 0.398 123.142 122.820 -0.128 0.000 1.940 93 A HA -0.114 4.206 4.320 -0.001 0.000 0.219 93 A C 2.361 179.847 177.584 -0.164 0.000 1.176 93 A CA 1.549 53.517 52.037 -0.113 0.000 0.631 93 A CB -0.913 18.070 19.000 -0.029 0.000 0.814 93 A HN 0.432 nan 8.150 nan 0.000 0.446 94 V N -0.028 119.718 119.914 -0.279 0.000 2.295 94 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 94 V C 2.586 178.363 176.094 -0.527 0.000 1.049 94 V CA 2.239 64.199 62.300 -0.566 0.000 1.024 94 V CB -0.857 30.495 31.823 -0.786 0.000 0.648 94 V HN 0.535 nan 8.190 nan 0.000 0.447 95 R N -0.260 120.007 120.500 -0.387 0.000 2.120 95 R HA -0.092 4.247 4.340 -0.001 0.000 0.234 95 R C 2.525 178.723 176.300 -0.170 0.000 1.123 95 R CA 1.172 57.106 56.100 -0.276 0.000 0.975 95 R CB -0.334 29.876 30.300 -0.150 0.000 0.866 95 R HN 0.490 nan 8.270 nan 0.000 0.446 96 R N 0.424 120.800 120.500 -0.207 0.000 2.081 96 R HA -0.078 4.261 4.340 -0.001 0.000 0.235 96 R C 2.373 178.639 176.300 -0.058 0.000 1.131 96 R CA 1.376 57.341 56.100 -0.225 0.000 0.960 96 R CB -0.382 29.633 30.300 -0.476 0.000 0.856 96 R HN 0.199 nan 8.270 nan 0.000 0.436 97 A N 1.363 124.121 122.820 -0.104 0.000 1.908 97 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 97 A C 2.391 179.895 177.584 -0.133 0.000 1.181 97 A CA 1.812 53.823 52.037 -0.043 0.000 0.627 97 A CB -0.713 18.343 19.000 0.092 0.000 0.818 97 A HN 0.413 nan 8.150 nan 0.000 0.445 98 A N -0.753 121.860 122.820 -0.345 0.000 1.940 98 A HA -0.064 4.255 4.320 -0.001 0.000 0.219 98 A C 2.135 179.521 177.584 -0.332 0.000 1.176 98 A CA 1.790 53.473 52.037 -0.590 0.000 0.631 98 A CB -0.542 17.564 19.000 -1.489 0.000 0.814 98 A HN 0.691 nan 8.150 nan 0.000 0.446 99 L N -0.329 120.874 121.223 -0.032 0.000 2.156 99 L HA 0.010 4.349 4.340 -0.001 0.000 0.208 99 L C 2.145 179.092 176.870 0.128 0.000 1.095 99 L CA 1.360 56.343 54.840 0.238 0.000 0.770 99 L CB -0.332 41.947 42.059 0.366 0.000 0.914 99 L HN 0.425 nan 8.230 nan 0.000 0.439 100 I N -0.311 120.326 120.570 0.112 0.000 2.179 100 I HA -0.303 3.866 4.170 -0.001 0.000 0.242 100 I C 2.390 178.547 176.117 0.067 0.000 1.088 100 I CA 1.378 62.728 61.300 0.083 0.000 1.357 100 I CB -0.645 37.392 38.000 0.062 0.000 1.051 100 I HN 0.418 nan 8.210 nan 0.000 0.409 101 N N 1.481 120.195 118.700 0.023 0.000 2.036 101 N HA -0.229 4.510 4.740 -0.001 0.000 0.195 101 N C 1.971 177.543 175.510 0.104 0.000 1.037 101 N CA 1.994 55.072 53.050 0.047 0.000 0.855 101 N CB -0.184 38.315 38.487 0.021 0.000 1.033 101 N HN 0.267 nan 8.380 nan 0.000 0.423 102 M N 0.025 119.642 119.600 0.028 0.000 2.108 102 M HA -0.156 4.323 4.480 -0.001 0.000 0.261 102 M C 2.200 178.450 176.300 -0.082 0.000 1.066 102 M CA 1.242 56.475 55.300 -0.110 0.000 1.107 102 M CB -0.182 32.236 32.600 -0.302 0.000 1.356 102 M HN -0.024 nan 8.290 nan 0.000 0.406 103 V N -0.395 119.512 119.914 -0.012 0.000 2.427 103 V HA -0.254 3.866 4.120 -0.001 0.000 0.248 103 V C 2.079 178.212 176.094 0.065 0.000 1.051 103 V CA 1.713 64.012 62.300 -0.001 0.000 1.048 103 V CB -0.861 30.965 31.823 0.006 0.000 0.666 103 V HN 0.380 nan 8.190 nan 0.000 0.456 104 F N 0.802 120.742 119.950 -0.017 0.000 2.171 104 F HA -0.217 4.309 4.527 -0.002 0.000 0.300 104 F C 2.542 178.363 175.800 0.035 0.000 1.090 104 F CA 2.297 60.309 58.000 0.020 0.000 1.293 104 F CB -0.128 38.902 39.000 0.051 0.000 1.013 104 F HN 0.141 nan 8.300 nan 0.000 0.486 105 Q N 0.162 120.136 119.800 0.290 0.000 2.049 105 Q HA -0.167 4.172 4.340 -0.001 0.000 0.198 105 Q C 1.975 178.025 176.000 0.083 0.000 0.971 105 Q CA 1.963 57.896 55.803 0.218 0.000 0.833 105 Q CB -0.084 28.805 28.738 0.251 0.000 0.896 105 Q HN 0.636 nan 8.270 nan 0.000 0.434 106 M N -2.476 117.129 119.600 0.010 0.000 2.313 106 M HA 0.417 4.896 4.480 -0.001 0.000 0.273 106 M C 0.505 176.784 176.300 -0.035 0.000 1.049 106 M CA 0.413 55.703 55.300 -0.017 0.000 1.004 106 M CB 1.254 33.819 32.600 -0.059 0.000 1.461 106 M HN 0.085 nan 8.290 nan 0.000 0.514 107 G N 1.817 110.586 108.800 -0.052 0.000 2.757 107 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.686 107 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.686 107 G C -0.085 174.790 174.900 -0.042 0.000 1.452 107 G CA 0.095 45.163 45.100 -0.054 0.000 0.922 107 G HN 0.580 nan 8.290 nan 0.000 0.588 108 E N 0.436 120.614 120.200 -0.037 0.000 2.130 108 E HA -0.235 4.114 4.350 -0.001 0.000 0.196 108 E C 2.959 179.554 176.600 -0.007 0.000 0.998 108 E CA 2.444 58.830 56.400 -0.025 0.000 0.806 108 E CB -0.177 29.509 29.700 -0.025 0.000 0.738 108 E HN 0.963 nan 8.360 nan 0.000 0.459 109 T N -0.685 113.866 114.554 -0.006 0.000 2.904 109 T HA -0.022 4.327 4.350 -0.001 0.000 0.267 109 T C 1.918 176.640 174.700 0.036 0.000 1.059 109 T CA 1.325 63.432 62.100 0.012 0.000 1.137 109 T CB -0.558 68.312 68.868 0.004 0.000 0.879 109 T HN 0.241 nan 8.240 nan 0.000 0.467 110 G N 1.883 110.702 108.800 0.031 0.000 2.422 110 G HA2 0.064 4.024 3.960 -0.001 0.000 0.218 110 G HA3 0.064 4.024 3.960 -0.001 0.000 0.218 110 G C 1.619 176.607 174.900 0.147 0.000 1.146 110 G CA 1.233 46.379 45.100 0.076 0.000 0.769 110 G HN 0.825 nan 8.290 nan 0.000 0.547 111 I N -0.047 120.547 120.570 0.040 0.000 2.916 111 I HA 0.238 4.408 4.170 -0.001 0.000 0.267 111 I C 2.469 178.703 176.117 0.195 0.000 1.263 111 I CA 0.614 61.929 61.300 0.025 0.000 1.471 111 I CB -0.627 37.299 38.000 -0.124 0.000 1.089 111 I HN 0.086 nan 8.210 nan 0.000 0.468 112 A N 1.546 124.452 122.820 0.144 0.000 1.972 112 A HA 0.072 4.392 4.320 -0.001 0.000 0.219 112 A C 2.377 180.028 177.584 0.111 0.000 1.169 112 A CA 1.324 53.424 52.037 0.105 0.000 0.635 112 A CB -1.602 17.431 19.000 0.055 0.000 0.810 112 A HN 0.540 nan 8.150 nan 0.000 0.446 113 G N -1.683 107.205 108.800 0.147 0.000 2.559 113 G HA2 0.006 3.965 3.960 -0.001 0.000 0.216 113 G HA3 0.006 3.965 3.960 -0.001 0.000 0.216 113 G C 0.668 175.456 174.900 -0.187 0.000 1.126 113 G CA 0.443 45.519 45.100 -0.039 0.000 0.778 113 G HN 0.431 nan 8.290 nan 0.000 0.543 114 F N 1.225 121.157 119.950 -0.030 0.000 2.663 114 F HA 0.244 4.770 4.527 -0.002 0.000 0.299 114 F C 2.198 177.977 175.800 -0.035 0.000 1.143 114 F CA -0.488 57.490 58.000 -0.036 0.000 1.387 114 F CB -0.681 38.280 39.000 -0.066 0.000 1.019 114 F HN -0.082 nan 8.300 nan 0.000 0.523 115 T N 0.409 114.997 114.554 0.057 0.000 2.624 115 T HA -0.290 4.059 4.350 -0.001 0.000 0.266 115 T C 1.996 176.704 174.700 0.014 0.000 1.050 115 T CA 2.210 64.327 62.100 0.028 0.000 1.163 115 T CB -0.174 68.694 68.868 -0.000 0.000 0.861 115 T HN 0.316 nan 8.240 nan 0.000 0.443 116 N N 0.822 119.517 118.700 -0.009 0.000 2.142 116 N HA -0.026 4.713 4.740 -0.001 0.000 0.186 116 N C 2.209 177.716 175.510 -0.005 0.000 1.023 116 N CA 1.232 54.271 53.050 -0.017 0.000 0.852 116 N CB -0.554 37.913 38.487 -0.035 0.000 0.998 116 N HN 0.343 nan 8.380 nan 0.000 0.424 117 S N 1.526 117.242 115.700 0.027 0.000 2.368 117 S HA 0.052 4.522 4.470 -0.001 0.000 0.224 117 S C 2.212 176.804 174.600 -0.013 0.000 1.029 117 S CA 0.563 58.783 58.200 0.034 0.000 0.988 117 S CB -0.295 62.990 63.200 0.141 0.000 0.838 117 S HN 0.223 nan 8.310 nan 0.000 0.462 118 L N 1.239 122.471 121.223 0.015 0.000 2.083 118 L HA -0.070 4.269 4.340 -0.001 0.000 0.209 118 L C 2.764 179.619 176.870 -0.025 0.000 1.083 118 L CA 1.273 56.105 54.840 -0.014 0.000 0.752 118 L CB -0.478 41.594 42.059 0.022 0.000 0.899 118 L HN 0.267 nan 8.230 nan 0.000 0.433 119 R N 0.449 120.937 120.500 -0.021 0.000 2.092 119 R HA -0.143 4.196 4.340 -0.001 0.000 0.231 119 R C 2.238 178.499 176.300 -0.064 0.000 1.119 119 R CA 1.333 57.413 56.100 -0.034 0.000 0.970 119 R CB -0.112 30.170 30.300 -0.029 0.000 0.864 119 R HN 0.303 nan 8.270 nan 0.000 0.440 120 M N 0.352 119.910 119.600 -0.069 0.000 2.200 120 M HA -0.107 4.373 4.480 -0.001 0.000 0.265 120 M C 2.143 178.352 176.300 -0.152 0.000 1.066 120 M CA 1.341 56.578 55.300 -0.104 0.000 1.127 120 M CB -0.053 32.501 32.600 -0.077 0.000 1.379 120 M HN 0.169 nan 8.290 nan 0.000 0.420 121 L N -0.327 120.836 121.223 -0.101 0.000 2.027 121 L HA -0.236 4.103 4.340 -0.001 0.000 0.206 121 L C 2.630 179.456 176.870 -0.074 0.000 1.074 121 L CA 1.437 56.253 54.840 -0.041 0.000 0.745 121 L CB -0.684 41.343 42.059 -0.054 0.000 0.898 121 L HN 0.382 nan 8.230 nan 0.000 0.433 122 Q N 0.058 119.825 119.800 -0.054 0.000 2.152 122 Q HA -0.274 4.065 4.340 -0.001 0.000 0.206 122 Q C 2.056 177.988 176.000 -0.113 0.000 0.985 122 Q CA 1.715 57.493 55.803 -0.042 0.000 0.863 122 Q CB 0.053 28.777 28.738 -0.023 0.000 0.904 122 Q HN 0.545 nan 8.270 nan 0.000 0.422 123 Q N -0.262 119.432 119.800 -0.178 0.000 2.451 123 Q HA -0.004 4.335 4.340 -0.001 0.000 0.206 123 Q C -0.316 175.455 176.000 -0.382 0.000 0.947 123 Q CA 0.441 56.114 55.803 -0.217 0.000 0.937 123 Q CB 0.404 29.035 28.738 -0.178 0.000 1.025 123 Q HN 0.222 nan 8.270 nan 0.000 0.511 124 K N 0.255 120.269 120.400 -0.645 0.000 3.167 124 K HA -0.180 4.139 4.320 -0.001 0.000 0.272 124 K C -0.753 175.054 176.600 -1.323 0.000 1.137 124 K CA 0.438 55.902 56.287 -1.370 0.000 0.800 124 K CB -1.395 30.617 32.500 -0.813 0.000 1.253 124 K HN 0.236 nan 8.250 nan 0.000 0.497 125 R N 0.445 120.460 120.500 -0.809 0.000 3.171 125 R HA 0.108 4.447 4.340 -0.001 0.000 0.241 125 R C 0.765 176.901 176.300 -0.273 0.000 1.421 125 R CA -0.367 55.458 56.100 -0.459 0.000 1.444 125 R CB -0.208 29.945 30.300 -0.245 0.000 1.247 125 R HN 0.278 nan 8.270 nan 0.000 0.636 126 W N 0.856 122.153 121.300 -0.004 0.000 2.317 126 W HA -0.214 4.446 4.660 -0.000 0.000 0.318 126 W C 1.189 177.718 176.519 0.017 0.000 1.227 126 W CA 0.636 57.988 57.345 0.010 0.000 1.269 126 W CB -0.184 29.292 29.460 0.028 0.000 1.155 126 W HN 0.365 nan 8.180 nan 0.000 0.484 127 D N 0.301 120.829 120.400 0.213 0.000 2.097 127 D HA -0.170 4.470 4.640 -0.001 0.000 0.195 127 D C 1.839 178.186 176.300 0.079 0.000 0.989 127 D CA 1.761 55.837 54.000 0.127 0.000 0.827 127 D CB -0.580 40.272 40.800 0.088 0.000 0.966 127 D HN 0.301 nan 8.370 nan 0.000 0.456 128 E N 0.498 120.722 120.200 0.039 0.000 2.077 128 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 128 E C 2.141 178.757 176.600 0.027 0.000 0.989 128 E CA 1.018 57.426 56.400 0.013 0.000 0.800 128 E CB -0.142 29.543 29.700 -0.024 0.000 0.746 128 E HN 0.230 nan 8.360 nan 0.000 0.452 129 A N 1.662 124.508 122.820 0.044 0.000 1.940 129 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 129 A C 2.416 180.053 177.584 0.088 0.000 1.176 129 A CA 1.786 53.852 52.037 0.048 0.000 0.631 129 A CB -0.704 18.330 19.000 0.058 0.000 0.814 129 A HN 0.300 nan 8.150 nan 0.000 0.446 130 A N -0.543 122.352 122.820 0.125 0.000 1.877 130 A HA -0.025 4.294 4.320 -0.001 0.000 0.216 130 A C 2.257 179.886 177.584 0.075 0.000 1.186 130 A CA 1.884 54.004 52.037 0.139 0.000 0.620 130 A CB -1.061 18.027 19.000 0.146 0.000 0.822 130 A HN 0.402 nan 8.150 nan 0.000 0.443 131 V N 1.296 121.234 119.914 0.040 0.000 2.233 131 V HA -0.307 3.812 4.120 -0.001 0.000 0.247 131 V C 2.578 178.664 176.094 -0.013 0.000 1.050 131 V CA 2.275 64.571 62.300 -0.006 0.000 1.010 131 V CB -0.988 30.832 31.823 -0.005 0.000 0.637 131 V HN 0.766 nan 8.190 nan 0.000 0.444 132 N N 0.176 118.884 118.700 0.015 0.000 2.149 132 N HA -0.168 4.571 4.740 -0.001 0.000 0.188 132 N C 1.861 177.415 175.510 0.074 0.000 1.019 132 N CA 1.646 54.707 53.050 0.019 0.000 0.857 132 N CB -0.163 38.332 38.487 0.014 0.000 0.997 132 N HN 0.458 nan 8.380 nan 0.000 0.426 133 L N 0.754 122.071 121.223 0.156 0.000 2.079 133 L HA -0.128 4.211 4.340 -0.001 0.000 0.210 133 L C 2.544 179.611 176.870 0.329 0.000 1.081 133 L CA 1.292 56.349 54.840 0.360 0.000 0.752 133 L CB -0.406 41.925 42.059 0.453 0.000 0.896 133 L HN 0.166 nan 8.230 nan 0.000 0.433 134 A N -0.319 122.504 122.820 0.005 0.000 2.067 134 A HA -0.114 4.205 4.320 -0.001 0.000 0.219 134 A C 1.264 178.659 177.584 -0.315 0.000 1.158 134 A CA 0.798 52.559 52.037 -0.460 0.000 0.661 134 A CB -0.298 18.232 19.000 -0.784 0.000 0.801 134 A HN 0.299 nan 8.150 nan 0.000 0.452 135 K N 1.810 122.158 120.400 -0.087 0.000 2.307 135 K HA 0.267 4.587 4.320 -0.001 0.000 0.240 135 K C -0.626 175.996 176.600 0.036 0.000 1.214 135 K CA 0.266 56.534 56.287 -0.032 0.000 1.149 135 K CB -0.158 32.318 32.500 -0.040 0.000 1.668 135 K HN 0.468 nan 8.250 nan 0.000 0.314 136 S N -0.940 114.848 115.700 0.147 0.000 2.547 136 S HA 0.272 4.741 4.470 -0.001 0.000 0.270 136 S C 0.549 175.319 174.600 0.282 0.000 1.150 136 S CA -1.202 57.117 58.200 0.197 0.000 0.850 136 S CB 1.961 65.389 63.200 0.379 0.000 1.118 136 S HN 0.508 nan 8.310 nan 0.000 0.461 137 R N -0.020 120.622 120.500 0.236 0.000 2.103 137 R HA -0.162 4.177 4.340 -0.001 0.000 0.242 137 R C 1.856 178.350 176.300 0.324 0.000 1.142 137 R CA 2.304 58.541 56.100 0.228 0.000 0.960 137 R CB -0.520 29.894 30.300 0.191 0.000 0.858 137 R HN 0.797 nan 8.270 nan 0.000 0.439 138 W N 0.637 122.081 121.300 0.241 0.000 2.302 138 W HA -0.339 4.321 4.660 0.000 0.000 0.320 138 W C 1.948 178.606 176.519 0.232 0.000 1.241 138 W CA 2.165 59.663 57.345 0.254 0.000 1.264 138 W CB -1.067 28.608 29.460 0.358 0.000 1.154 138 W HN 0.240 nan 8.180 nan 0.000 0.483 139 Y N 1.315 121.661 120.300 0.076 0.000 2.242 139 Y HA -0.212 4.337 4.550 -0.001 0.000 0.291 139 Y C 2.152 177.978 175.900 -0.124 0.000 1.137 139 Y CA 2.685 60.646 58.100 -0.232 0.000 1.181 139 Y CB -0.869 37.563 38.460 -0.047 0.000 0.989 139 Y HN 0.047 nan 8.280 nan 0.000 0.527 140 N N -0.752 118.037 118.700 0.149 0.000 2.270 140 N HA -0.149 4.590 4.740 -0.001 0.000 0.181 140 N C 1.646 177.121 175.510 -0.057 0.000 1.016 140 N CA 1.081 54.152 53.050 0.035 0.000 0.870 140 N CB -0.003 38.557 38.487 0.122 0.000 0.979 140 N HN 0.349 nan 8.380 nan 0.000 0.431 141 Q N -0.315 119.475 119.800 -0.017 0.000 2.096 141 Q HA 0.021 4.361 4.340 -0.001 0.000 0.197 141 Q C 0.661 176.608 176.000 -0.088 0.000 0.964 141 Q CA 1.159 56.950 55.803 -0.021 0.000 0.838 141 Q CB -0.270 28.498 28.738 0.049 0.000 0.906 141 Q HN 0.410 nan 8.270 nan 0.000 0.444 142 T N -1.602 112.855 114.554 -0.162 0.000 3.401 142 T HA 0.304 4.653 4.350 -0.001 0.000 0.341 142 T C -2.292 172.172 174.700 -0.393 0.000 1.674 142 T CA -1.723 60.254 62.100 -0.205 0.000 1.600 142 T CB 1.245 70.053 68.868 -0.099 0.000 0.974 142 T HN -0.116 nan 8.240 nan 0.000 0.672 143 P HA -0.127 nan 4.420 nan 0.000 0.215 143 P C 1.318 178.328 177.300 -0.483 0.000 1.153 143 P CA 1.208 63.897 63.100 -0.686 0.000 0.853 143 P CB 0.181 31.534 31.700 -0.578 0.000 0.788 144 N N -0.186 118.336 118.700 -0.297 0.000 2.106 144 N HA -0.149 4.591 4.740 -0.001 0.000 0.188 144 N C 2.011 177.408 175.510 -0.188 0.000 1.029 144 N CA 1.031 53.956 53.050 -0.208 0.000 0.848 144 N CB -0.759 37.641 38.487 -0.146 0.000 1.007 144 N HN 0.226 nan 8.380 nan 0.000 0.423 145 R N 1.048 121.448 120.500 -0.167 0.000 2.075 145 R HA 0.016 4.356 4.340 -0.001 0.000 0.232 145 R C 2.086 178.312 176.300 -0.123 0.000 1.126 145 R CA 1.307 57.357 56.100 -0.084 0.000 0.963 145 R CB -0.239 30.067 30.300 0.009 0.000 0.858 145 R HN 0.145 nan 8.270 nan 0.000 0.435 146 A N 1.555 124.136 122.820 -0.398 0.000 1.917 146 A HA -0.219 4.100 4.320 -0.001 0.000 0.219 146 A C 2.025 179.475 177.584 -0.223 0.000 1.182 146 A CA 1.903 53.503 52.037 -0.728 0.000 0.633 146 A CB -0.431 17.806 19.000 -1.272 0.000 0.819 146 A HN 0.411 nan 8.150 nan 0.000 0.448 147 K N -0.723 119.584 120.400 -0.156 0.000 2.063 147 K HA -0.152 4.168 4.320 -0.001 0.000 0.208 147 K C 2.336 178.934 176.600 -0.003 0.000 1.048 147 K CA 1.586 57.870 56.287 -0.006 0.000 0.928 147 K CB -0.214 32.267 32.500 -0.031 0.000 0.713 147 K HN 0.422 nan 8.250 nan 0.000 0.442 148 R N 0.461 120.919 120.500 -0.070 0.000 2.073 148 R HA -0.097 4.243 4.340 -0.001 0.000 0.234 148 R C 2.357 178.704 176.300 0.079 0.000 1.134 148 R CA 1.341 57.370 56.100 -0.118 0.000 0.952 148 R CB -0.490 29.572 30.300 -0.396 0.000 0.850 148 R HN 0.017 nan 8.270 nan 0.000 0.433 149 V N 1.483 121.504 119.914 0.179 0.000 2.343 149 V HA -0.234 3.886 4.120 -0.001 0.000 0.247 149 V C 2.292 178.506 176.094 0.200 0.000 1.051 149 V CA 1.685 64.116 62.300 0.219 0.000 1.036 149 V CB -0.413 31.640 31.823 0.383 0.000 0.654 149 V HN 0.268 nan 8.190 nan 0.000 0.451 150 I N 0.071 120.834 120.570 0.321 0.000 2.163 150 I HA -0.273 3.896 4.170 -0.001 0.000 0.243 150 I C 2.546 178.805 176.117 0.236 0.000 1.085 150 I CA 2.016 63.538 61.300 0.371 0.000 1.347 150 I CB -0.652 37.537 38.000 0.316 0.000 1.044 150 I HN 0.298 nan 8.210 nan 0.000 0.408 151 T N -0.185 114.448 114.554 0.132 0.000 2.833 151 T HA -0.145 4.204 4.350 -0.001 0.000 0.269 151 T C 1.862 176.575 174.700 0.021 0.000 1.054 151 T CA 1.837 63.979 62.100 0.070 0.000 1.135 151 T CB -0.257 68.631 68.868 0.033 0.000 0.869 151 T HN 0.389 nan 8.240 nan 0.000 0.466 152 T N 1.494 116.046 114.554 -0.003 0.000 2.821 152 T HA 0.002 4.351 4.350 -0.001 0.000 0.267 152 T C 1.499 176.074 174.700 -0.209 0.000 1.046 152 T CA 0.869 62.879 62.100 -0.149 0.000 1.139 152 T CB -0.363 68.392 68.868 -0.188 0.000 0.871 152 T HN 0.262 nan 8.240 nan 0.000 0.454 153 F N 1.316 121.209 119.950 -0.095 0.000 2.163 153 F HA 0.148 4.675 4.527 -0.000 0.000 0.297 153 F C 2.553 178.211 175.800 -0.238 0.000 1.094 153 F CA 0.495 58.403 58.000 -0.153 0.000 1.290 153 F CB -0.476 38.544 39.000 0.033 0.000 1.017 153 F HN -0.036 nan 8.300 nan 0.000 0.483 154 R N -0.069 120.501 120.500 0.117 0.000 2.080 154 R HA -0.178 4.162 4.340 -0.001 0.000 0.236 154 R C 2.266 178.500 176.300 -0.109 0.000 1.137 154 R CA 2.288 58.435 56.100 0.078 0.000 0.943 154 R CB -0.521 29.847 30.300 0.114 0.000 0.846 154 R HN 0.421 nan 8.270 nan 0.000 0.431 155 T N -4.087 110.385 114.554 -0.138 0.000 3.035 155 T HA 0.142 4.492 4.350 -0.001 0.000 0.259 155 T C 1.359 175.887 174.700 -0.287 0.000 1.078 155 T CA 0.728 62.725 62.100 -0.171 0.000 1.132 155 T CB 0.402 69.213 68.868 -0.095 0.000 0.900 155 T HN 0.450 nan 8.240 nan 0.000 0.480 156 G N 1.638 110.205 108.800 -0.389 0.000 2.153 156 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.252 156 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.252 156 G C 0.265 174.932 174.900 -0.388 0.000 0.994 156 G CA 0.882 45.720 45.100 -0.437 0.000 0.698 156 G HN 1.277 nan 8.290 nan 0.000 0.521 157 T N -4.418 109.932 114.554 -0.339 0.000 2.907 157 T HA 0.578 4.927 4.350 -0.001 0.000 0.290 157 T C 0.309 174.819 174.700 -0.317 0.000 1.066 157 T CA -0.549 61.375 62.100 -0.294 0.000 1.012 157 T CB 1.338 70.147 68.868 -0.098 0.000 1.184 157 T HN 0.324 nan 8.240 nan 0.000 0.522 158 W N 0.474 121.777 121.300 0.005 0.000 3.391 158 W HA 0.270 4.929 4.660 -0.001 0.000 0.372 158 W C 0.874 177.453 176.519 0.101 0.000 1.171 158 W CA -0.613 56.773 57.345 0.069 0.000 1.862 158 W CB -0.069 29.415 29.460 0.039 0.000 1.048 158 W HN 0.726 nan 8.180 nan 0.000 0.726 159 D N 0.937 121.460 120.400 0.205 0.000 2.123 159 D HA -0.207 4.432 4.640 -0.001 0.000 0.196 159 D C 2.248 178.613 176.300 0.109 0.000 0.992 159 D CA 1.734 55.815 54.000 0.136 0.000 0.833 159 D CB -0.503 40.334 40.800 0.063 0.000 0.954 159 D HN 0.206 nan 8.370 nan 0.000 0.455 160 A N -0.437 122.431 122.820 0.081 0.000 2.125 160 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 160 A C 1.282 178.726 177.584 -0.234 0.000 1.156 160 A CA 0.964 52.950 52.037 -0.085 0.000 0.671 160 A CB -0.600 18.313 19.000 -0.144 0.000 0.794 160 A HN 0.291 nan 8.150 nan 0.000 0.459 161 Y N -0.668 119.697 120.300 0.109 0.000 2.467 161 Y HA 0.302 4.852 4.550 -0.001 0.000 0.250 161 Y C 0.781 176.715 175.900 0.057 0.000 1.155 161 Y CA 0.043 58.196 58.100 0.089 0.000 1.249 161 Y CB 0.356 38.888 38.460 0.120 0.000 1.146 161 Y HN 0.144 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.498 120.400 0.163 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.332 56.287 0.075 0.000 0.838 162 K CB 0.000 32.553 32.500 0.089 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543